3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-1.0808 2.8408 -0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0657 0.4393 -1.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4946 -2.5626 -1.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6420 -2.2920 0.4884 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3968 2.9179 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 -0.7900 0.2961 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0178 0.5304 -0.1511 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2529 -0.7505 -0.3231 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8878 0.5971 0.0095 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5230 0.5820 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 1.8087 -0.4634 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2261 1.8466 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -2.0653 -0.1957 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2428 0.8708 -0.6196 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1199 -0.8441 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2314 -1.9172 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 -1.8751 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1259 -0.8629 1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 -0.1827 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6814 1.3343 1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4337 1.3417 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 -1.4450 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3696 2.3005 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5476 -0.2614 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7928 -1.5612 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1674 -0.7877 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 0.6559 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0516 1.8482 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 2.7235 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1297 2.0093 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 -2.8720 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2033 0.8624 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 -1.1935 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2057 -0.8220 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9995 -2.3361 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1342 -2.7348 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7356 -1.6059 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0041 -2.8430 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0955 -1.0074 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6854 0.0352 2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 -1.7133 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0308 0.9423 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7113 1.2580 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4640 2.4028 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5255 0.8087 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 2.3472 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4498 1.4576 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 1.3174 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9715 -3.3858 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2861 0.5183 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6891 -2.0978 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 7 1 0 0 0 0
2 48 1 0 0 0 0
3 13 1 0 0 0 0
3 49 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 22 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
24 25 2 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,8S,11S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-9-one
4.2 InChI
InChI=1S/C20H26O5/c1-18(2)6-4-14(21)19(3)11-8-12-10(5-7-24-12)15-16(11)13(25-17(15)22)9-20(18,19)23/h5,7,11,13-16,21,23H,4,6,8-9H2,1-3H3/t11-,13-,14-,15+,16-,19-,20+/m0/s1
4.3 InChIKey
NSXNSJSUAMXKCX-QQUVXZFBSA-N
4.4 Canonical SMILES
C[C@]12[C@H](CCC([C@@]1(C[C@H]3[C@@H]4[C@@H]2CC5=C([C@H]4C(=O)O3)C=CO5)O)(C)C)O
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
